MMsINC Database Search


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MMsINC code: MMs02324903

Type: Ionized
Formula: C₂₀H₃₆NO+

SMILES:

OC(C([NH+](CCCC)CCCC)CCCC)c1ccccc1

InChI:

InChI=1/C20H35NO/c1-4-7-15-19(20(22)18-13-11-10-12-14-18)21(16-8-5-2)17-9-6-3/h10-14,19-20,22H,4-9,15-17H2,1-3H3/p+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1278 kcal/mol

Physical Properties
Molecular Weight: 306.514 g/mol	logS: -4.67722	SlogP: 3.8594	Reactive groups: 0

Topological Properties
Globularity: 0.467389	Sterimol/B1: 2.43601	Sterimol/B2: 5.42805	Sterimol/B3: 5.53681
Sterimol/B4: 9.79223	Sterimol/L: 14.8451

Surface and Volume Properties
Accessible surface: 633.143	Positive charged surface: 480.462	Negative charged surface: 152.681	Volume: 366.625
Hydrophobic surface: 531.55	Hydrophilic surface: 101.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02324902
NCID-ZINC01693426